[gmx-users] Issue regarding MN+2

[Amir Zeb]

Thanks Dr. Justin,

Let me try.

~Amir

On Sat, Dec 30, 2017 at 8:14 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/30/17 12:23 AM, Amir Zeb wrote:
>
>> Alright Dr. Justin,
>>
>> Is it kindly possible to get CHARMM-compatible parameters for Mn2+ which
>> you haven't included in the port?
>> I'm searching the literature too to find something worthy.
>>
>
> The parameters that we consider compatible with CHARMM are
> dx.doi.org/10.1021/jp309150r
>
> We have used them recently in a protein that coordinates Mn2+ via His,
> which requires additional bonded parameters for proper coordination, see
> https://doi.org/10.1128/AAC.01572-17 (parameters in the SI).
>
> -Justin
>
> --
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>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
> 303 Engel Hall
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> Blacksburg, VA 24061
>
> jalemkul at vt.edu | (540) 231-3129
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